Simulations of atomic processes at semiconductor surfaces: General method and chemisorption on GaAs(110).
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abstract
Recently we introduced a technique for realistic simulations of atomic motion in systems with covalent or metallic bonding. The technique involves the Hellmann-Feynman theorem, novel Greens-function methods, and integration in the complex energy plane. In principle, it is exact, so that one can use a self-consistent Hamiltonian and even include many-body effects. Here we provide some refinements of this general technique which simplify its use in practical calculations. We also describe an approximate version that employs a tight-binding Hamiltonian and repulsive potential. Representative simulations are shown for atoms of groups I VII chemisorbing on the (110) surface of GaAs. 1988 The American Physical Society.
